4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid

C10H6Br2N2O2 — CID 45496321

IUPAC4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nc(-c2cccc(Br)c2)c1Br
InChIInChI=1S/C10H6Br2N2O2/c11-6-3-1-2-5(4-6)8-7(12)9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
InChIKeyYBUOXRNTRKZZKY-UHFFFAOYSA-N
MW345.98 g/mol
LogP3.30
Rot. Bonds2

About 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid

4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 45496321) has the molecular formula C10H6Br2N2O2 and a molecular weight of 345.98 g/mol. Its IUPAC name is 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID45496321
Molecular FormulaC10H6Br2N2O2
Molecular Weight345.98 g/mol
Exact Mass343.88
IUPAC Name4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nc(-c2cccc(Br)c2)c1Br
InChIInChI=1S/C10H6Br2N2O2/c11-6-3-1-2-5(4-6)8-7(12)9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
InChIKeyYBUOXRNTRKZZKY-UHFFFAOYSA-N
XLogP3.30
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.98
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid (CID 45496321) is 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]nc(-c2cccc(Br)c2)c1Br.
What is the InChIKey of 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is YBUOXRNTRKZZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2N2O2/c11-6-3-1-2-5(4-6)8-7(12)9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16).
What are the key properties of 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid?
4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 345.98 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 45496321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).